3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide

C47H46N10O6 — CID 139483391

IUPAC3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C47H46N10O6/c48-41-33(8-3-22-52-41)42-54-36-16-15-34(53-43(36)56(42)31-13-11-30(12-14-31)47(49)20-4-21-47)29-6-1-5-28(27-29)10-18-38(58)51-24-26-63-25-23-50-35-9-2-7-32-40(35)46(62)57(45(32)61)37-17-19-39(59)55-44(37)60/h1-3,5-9,11-16,22,27,37,50H,4,10,17-21,23-26,49H2,(H2,48,52)(H,51,58)(H,55,59,60)
InChIKeyRSAGTXJWRPFERB-UHFFFAOYSA-N
MW846.95 g/mol
LogP4.65
Rot. Bonds15

About 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide

3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide (PubChem CID 139483391) has the molecular formula C47H46N10O6 and a molecular weight of 846.95 g/mol. Its IUPAC name is 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide
PubChem CID139483391
Molecular FormulaC47H46N10O6
Molecular Weight846.95 g/mol
Exact Mass846.36
IUPAC Name3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide
SMILESNc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIInChI=1S/C47H46N10O6/c48-41-33(8-3-22-52-41)42-54-36-16-15-34(53-43(36)56(42)31-13-11-30(12-14-31)47(49)20-4-21-47)29-6-1-5-28(27-29)10-18-38(58)51-24-26-63-25-23-50-35-9-2-7-32-40(35)46(62)57(45(32)61)37-17-19-39(59)55-44(37)60/h1-3,5-9,11-16,22,27,37,50H,4,10,17-21,23-26,49H2,(H2,48,52)(H,51,58)(H,55,59,60)
InChIKeyRSAGTXJWRPFERB-UHFFFAOYSA-N
XLogP4.65
TPSA229.55 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.95
LogP ≤ 54.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide?
The IUPAC name of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide (CID 139483391) is 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CCC(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.
What is the InChIKey of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide?
The InChIKey is RSAGTXJWRPFERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N10O6/c48-41-33(8-3-22-52-41)42-54-36-16-15-34(53-43(36)56(42)31-13-11-30(12-14-31)47(49)20-4-21-47)29-6-1-5-28(27-29)10-18-38(58)51-24-26-63-25-23-50-35-9-2-7-32-40(35)46(62)57(45(32)61)37-17-19-39(59)55-44(37)60/h1-3,5-9,11-16,22,27,37,50H,4,10,17-21,23-26,49H2,(H2,48,52)(H,51,58)(H,55,59,60).
What are the key properties of 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide?
3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide has a molecular weight of 846.95 g/mol, XLogP of 4.65, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]propanamide is sourced from PubChem (CID 139483391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).